return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for Si2H6 (disilane)

using model chemistry: QCISD(T)=FULL/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3D 1A1g
Energy calculated at QCISD(T)=FULL/Def2TZVPP
 hartrees
Energy at 0K-581.994793
Energy at 298.15K-582.000659
HF Energy-581.365606
Nuclear repulsion energy90.947718
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD(T)=FULL/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1g 2248 2248 0.00      
2 A1g 937 937 0.00      
3 A1g 440 440 0.00      
4 A1u 137 137 0.00      
5 A2u 2239 2239 0.00      
6 A2u 862 862 0.00      
7 Eg 2248 2248 0.00      
7 Eg 2248 2248 0.00      
8 Eg 955 955 0.00      
8 Eg 955 955 0.00      
9 Eg 640 640 0.00      
9 Eg 640 640 0.00      
10 Eu 2257 2257 0.00      
10 Eu 2257 2257 0.00      
11 Eu 969 969 0.00      
11 Eu 969 969 0.00      
12 Eu 374 374 0.00      
12 Eu 373 373 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10872.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10872.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD(T)=FULL/Def2TZVPP
ABC
1.44804 0.16942 0.16942

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/Def2TZVPP

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.170
Si2 0.000 0.000 -1.170
H3 0.000 1.388 1.684
H4 -1.202 -0.694 1.684
H5 1.202 -0.694 1.684
H6 0.000 -1.388 -1.684
H7 -1.202 0.694 -1.684
H8 1.202 0.694 -1.684

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.33911.47971.47971.47973.17273.17273.1727
Si22.33913.17273.17273.17271.47971.47971.4797
H31.47973.17272.40332.40334.36333.64183.6418
H41.47973.17272.40332.40333.64183.64184.3633
H51.47973.17272.40332.40333.64184.36333.6418
H63.17271.47974.36333.64183.64182.40332.4033
H73.17271.47973.64183.64184.36332.40332.4033
H83.17271.47973.64184.36333.64182.40332.4033

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.327 Si1 Si2 H7 110.327
Si1 Si2 H8 110.327 Si2 Si1 H3 110.327
Si2 Si1 H4 110.327 Si2 Si1 H5 110.327
H3 Si1 H4 108.602 H3 Si1 H5 108.602
H4 Si1 H5 108.602 H6 Si2 H7 108.602
H6 Si2 H8 108.602 H7 Si2 H8 108.602
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability